CID 101554257

13-o-acetyl-12beta-deoxydecarbamoylsaxitoxin-11beta-o-sulfate

Structural Information

Molecular Formula
C11H18N6O7S
SMILES
CC(=O)OC[C@H]1[C@H]2[C@]3([C@@H]([C@H](CN3C(=N1)N)OS(=O)(=O)O)O)NC(=N2)N
InChI
InChI=1S/C11H18N6O7S/c1-4(18)23-3-5-7-11(16-9(12)15-7)8(19)6(24-25(20,21)22)2-17(11)10(13)14-5/h5-8,19H,2-3H2,1H3,(H2,13,14)(H3,12,15,16)(H,20,21,22)/t5-,6-,7-,8+,11-/m0/s1
InChIKey
DYKMREANXMYZCE-GBSPZJCNSA-N
Compound name
[(3aS,4R,9S,10S,10aS)-2,6-diamino-10-hydroxy-9-sulfooxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.09576 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.10304 178.1
[M+Na]+ 401.08498 184.9
[M-H]- 377.08848 175.1
[M+NH4]+ 396.12958 189.3
[M+K]+ 417.05892 183.0
[M+H-H2O]+ 361.09302 174.0
[M+HCOO]- 423.09396 184.5
[M+CH3COO]- 437.10961 211.6
[M+Na-2H]- 399.07043 179.6
[M]+ 378.09521 179.0
[M]- 378.09631 179.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.